WebMO Job Summary

135426: C5H10 cis-2-pentene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C5H10
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -196.538116574 Hartree
ZPE 0.137613 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -196.393837 Hartree
Enthalpy -196.392893 Hartree
Free Energy -196.430655 Hartree
Cv 22.759 cal/mol-K
Entropy 79.476 cal/mol-K
Dipole Moment 0.1944 Debye
Server class (136535)
CPU time 612.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -196.534487192  
1 -196.535070720  
2 -196.535108676  
3 -196.530922523  
4 -196.535274158  
5 -196.483496894  
6 -196.535923612  
7 -196.536307834  
8 -196.534269093  
9 -196.535749530  
10 -196.536377870  
11 -196.536428783  
12 -196.536530397  
13 -196.536969990  
14 -196.537428567  
15 -196.537753588  
16 -196.538070371  
17 -196.538103364  
18 -196.538108822  
19 -196.538111474  
20 -196.538114179  
21 -196.538116329  
22 -196.538116574  
23 -196.538116574  
24 -196.538116574  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 11.16316 0.37236293650
b 2.54204 0.08479332726
c 2.32700 0.07762036495

Partial Charges

Atom Symbol Charge
1 C -0.487442  
2 C -0.099288  
3 C -0.088480  
4 C -0.295539  
5 C -0.438812  
6 H 0.141469  
7 H 0.143040  
8 H 0.149650  
9 H 0.138678  
10 H 0.141952  
11 H 0.114604  
12 H 0.118751  
13 H 0.153830  
14 H 0.154550  
15 H 0.153036  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 56.73 (59.0947) 0.1227
2 A 138.26 (144.0185) 0.3222
3 A 211.62 (220.4331) 0.0064
4 A 250.00 (260.4201) 0.0212
5 A 292.62 (304.8123) 0.0265
6 A 452.91 (471.7825) 1.1914
7 A 548.78 (571.6492) 6.3115
8 A 696.49 (725.5131) 26.9570
9 A 768.85 (800.8813) 3.0063
10 A 835.39 (870.1991) 1.4904
11 A 908.30 (946.1415) 9.7948
12 A 973.39 (1013.9527) 0.3330
13 A 994.27 (1035.6942) 3.2027
14 A 1018.87 (1061.3251) 0.0832
15 A 1032.51 (1075.5305) 0.3405
16 A 1059.47 (1103.6174) 3.3253
17 A 1135.64 (1182.9630) 0.7729
18 A 1242.50 (1294.2690) 0.2273
19 A 1263.11 (1315.7414) 0.2807
20 A 1301.38 (1355.6025) 9.5313
21 A 1374.66 (1431.9373) 1.8566
22 A 1379.09 (1436.5511) 0.8418
23 A 1402.04 (1460.4553) 6.1356
24 A 1450.46 (1510.8997) 0.9173
25 A 1453.81 (1514.3850) 4.8281
26 A 1464.19 (1525.1987) 2.4647
27 A 1467.02 (1528.1426) 5.4732
28 A 1476.36 (1537.8730) 5.0103
29 A 1679.71 (1749.7007) 1.8428
30 A 2898.29 (3019.0562) 33.3529
31 A 2911.84 (3033.1624) 31.2159
32 A 2923.29 (3045.0915) 33.7359
33 A 2951.93 (3074.9229) 26.7557
34 A 2961.08 (3084.4612) 7.5193
35 A 2987.05 (3111.5109) 31.3060
36 A 2993.80 (3118.5374) 33.8840
37 A 2999.11 (3124.0701) 29.1995
38 A 3007.90 (3133.2343) 11.5501
39 A 3026.16 (3152.2491) 68.0103
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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